A tight-binding model for the electronic structure of MXene monolayers
Alireza Mostafaei, Ebrahim Heidari Semiromi
Abstract
(with M = Sc, Zr, Ti; X = C; T = O, F) based on the band structures obtained within the framework of density functional theory. It is shown that the next nearest-neighbor 13-band p3d5 model is fairly sufficient to describe the electronic structure of these systems over a wide energy range. The obtained hopping and Slater-Koster parameters can be used to study the physical properties of MXene-based materials and nanostructures in the framework of the tight-binding model.
Topics & Concepts
MXenesTight bindingParameterized complexityElectronic structureMonolayerMaterials scienceBinding energyNitrideElectronic band structureDensity functional theoryValence (chemistry)Condensed matter physicsChemical physicsNanotechnologyComputational chemistryPhysicsChemistryQuantum mechanicsMathematicsLayer (electronics)CombinatoricsMXene and MAX Phase Materials2D Materials and ApplicationsGraphene research and applications